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PuGePtRh

Alexandria ALEX

Alex-ID: agm005204385 · Space group: Imm2 (#44)

Basic Information

Formula
PuGePtRh
Alex-ID
agm005204385
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
78.46
ų
Cell a
3.0414
Å
Cell b
4.4744
Å
Cell c
6.3689
Å
α angle
110.56
°
β angle
103.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGePtRh
Pu
1.00 · 25.0%
Ge
1.00 · 25.0%
Pt
1.00 · 25.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3391
eV/atom
Formation energy
-0.4069
eV/atom
Corrected total energy
-34.0163
eV
Raw total energy
-34.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.5012
Total magnetisation
5.2918
μB

Additional Information

Prototype ID

ABCD_116_spg44

Decomposition

Pu(GeRh)2 PuPt2

Computed at

2022-07-10 12:40:19.599554

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005204385).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005204385
data_agm005204385
_cell_length_a     3.04136
_cell_length_b     4.47442
_cell_length_c     6.36893
_cell_angle_alpha  110.56495
_cell_angle_beta   103.81370
_cell_angle_gamma  90.00000
_cell_volume       78.46443
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.97733 0.97733 0.95466 1.00000
  Ge1 Ge 0.23721 0.73721 0.47443 1.00000
  Pt1 Pt 0.32937 0.32937 0.65874 1.00000
  Rh1 Rh 0.57142 0.57142 0.14285 1.00000
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